8-(1-but-2-ynylazetidin-3-yl)-2-(4-phenoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide

C26H27N5O2 — CID 175551169

IUPAC8-(1-but-2-ynylazetidin-3-yl)-2-(4-phenoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide
SMILESCC#CCN1CC(C2CCNn3c2nc(-c2ccc(Oc4ccccc4)cc2)c3C(N)=O)C1
InChIInChI=1S/C26H27N5O2/c1-2-3-15-30-16-19(17-30)22-13-14-28-31-24(25(27)32)23(29-26(22)31)18-9-11-21(12-10-18)33-20-7-5-4-6-8-20/h4-12,19,22,28H,13-17H2,1H3,(H2,27,32)
InChIKeyBSBOUMCYBVJZRU-UHFFFAOYSA-N
MW441.54 g/mol
LogP3.43
Rot. Bonds6

About 8-(1-but-2-ynylazetidin-3-yl)-2-(4-phenoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide

8-(1-but-2-ynylazetidin-3-yl)-2-(4-phenoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 175551169) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is 8-(1-but-2-ynylazetidin-3-yl)-2-(4-phenoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name8-(1-but-2-ynylazetidin-3-yl)-2-(4-phenoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID175551169
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC Name8-(1-but-2-ynylazetidin-3-yl)-2-(4-phenoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide
SMILESCC#CCN1CC(C2CCNn3c2nc(-c2ccc(Oc4ccccc4)cc2)c3C(N)=O)C1
InChIInChI=1S/C26H27N5O2/c1-2-3-15-30-16-19(17-30)22-13-14-28-31-24(25(27)32)23(29-26(22)31)18-9-11-21(12-10-18)33-20-7-5-4-6-8-20/h4-12,19,22,28H,13-17H2,1H3,(H2,27,32)
InChIKeyBSBOUMCYBVJZRU-UHFFFAOYSA-N
XLogP3.43
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-phenoxyphenyl)-8-[1-[(E)-4,4,4-trifluoro-1-hydroxybut-2-enyl]piperidin-4-yl]-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide
CID 167270276
(E)-but-2-enoyl chloride;8-[1-[(E)-but-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide;2-(4-phenoxyphenyl)-8-piperidin-4-yl-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide
CID 167619044
8-[1-(2-cyano-3-cyclopropylprop-2-enoyl)piperidin-4-yl]-2-(4-phenoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide
CID 164884672
2-methylprop-2-enoyl chloride;8-[1-(2-methylprop-2-enoyl)piperidin-4-yl]-2-(4-phenoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide;2-(4-phenoxyphenyl)-8-piperidin-4-yl-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide
CID 167666885
2-[4-(4-methoxyphenoxy)phenyl]-8-[1-[(E)-4,4,4-trifluoro-1-hydroxybut-2-enyl]piperidin-4-yl]-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide
CID 167270237
tert-butyl 4-[3-carbamoyl-2-[4-(4-methoxyphenoxy)phenyl]-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazin-8-yl]piperidine-1-carboxylate;2-[4-(4-methoxyphenoxy)phenyl]-8-piperidin-4-yl-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide;hydrochloride
CID 167543502
2-(4-phenoxyphenyl)-8-(1-prop-2-enoylazetidin-3-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide
CID 167595271
8-(1-cyanopiperidin-4-yl)-2-(4-phenoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide
CID 167614384
2-(4-phenoxyphenyl)-8-(1-prop-2-enoylpiperidin-4-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxamide
CID 167579451
7-(1-but-2-ynylpiperidin-4-yl)-2-[4-(2,4-difluorophenoxy)phenyl]-5H-imidazo[1,2-b]pyrazole-3-carboxamide
CID 175408014
8-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)imidazo[1,2-a]pyridine-3-carboxamide
CID 141475930
2-(4-phenoxyphenyl)-7-(1-prop-2-ynoylpyrrolidin-3-yl)-5H-imidazo[1,2-b]pyrazole-3-carboxamide
CID 164628847

Frequently Asked Questions

What is the IUPAC name of 8-(1-but-2-ynylazetidin-3-yl)-2-(4-phenoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 8-(1-but-2-ynylazetidin-3-yl)-2-(4-phenoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide (CID 175551169) is 8-(1-but-2-ynylazetidin-3-yl)-2-(4-phenoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 8-(1-but-2-ynylazetidin-3-yl)-2-(4-phenoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 8-(1-but-2-ynylazetidin-3-yl)-2-(4-phenoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide is CC#CCN1CC(C2CCNn3c2nc(-c2ccc(Oc4ccccc4)cc2)c3C(N)=O)C1.
What is the InChIKey of 8-(1-but-2-ynylazetidin-3-yl)-2-(4-phenoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is BSBOUMCYBVJZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2/c1-2-3-15-30-16-19(17-30)22-13-14-28-31-24(25(27)32)23(29-26(22)31)18-9-11-21(12-10-18)33-20-7-5-4-6-8-20/h4-12,19,22,28H,13-17H2,1H3,(H2,27,32).
What are the key properties of 8-(1-but-2-ynylazetidin-3-yl)-2-(4-phenoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide?
8-(1-but-2-ynylazetidin-3-yl)-2-(4-phenoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 441.54 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-but-2-ynylazetidin-3-yl)-2-(4-phenoxyphenyl)-5,6,7,8-tetrahydroimidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 175551169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).